# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat May 30 20:07:22 2020
#   Inital geometry file: a 175 line input string
#   Ligand name: 4-({(4S,5R)-4-(3-chlorophenyl)-5-(4-chlorophenyl)-2-[4-methoxy-2-(propan-2-yloxy)phenyl]-4,5-dihydro-1H-imidazol-1-yl}carbonyl)piperazin-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(c(OC(C)C)c1)C2=N[C@H]([C@H](N2C(=O)N3CCNC(=O)C3)c4ccc(Cl)cc4)c5cccc(Cl)c5
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 49H  49H  4-({(4S,5R)-4-(3-chlorophenyl)-5-(4-chlorophenyl)-2-[4-methoxy-2-(propan-2-yloxy)phenyl]-4,5-dihydro-1H-imidazol-1-yl}carbonyl)piperazin-2-one  ligand  70  40  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_49H
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 49H  N     N   N     0  -0.412  -0.5765   1.7080  -0.9462
 49H  CG1   C   CR6   0   0.174   1.7005  -0.7014   0.0509
 49H  CG2   C   CR6   0   0.099   1.7582   2.1325  -0.3175
 49H  CG3   C   CR6   0  -0.123  -2.6824   0.5918  -0.5872
 49H  CD1   C   CR16  0  -0.322   2.9488  -1.2738  -0.1526
 49H  CD2   C   CR16  0  -0.299   1.2168  -0.5897   1.3517
 49H  CD3   C   CR16  0  -0.243   3.1014   2.2119  -0.6690
 49H  CD4   C   CR16  0  -0.295   1.3291   2.7092   0.8709
 49H  CD5   C   CR16  0  -0.245  -3.5784   0.3168  -1.6004
 49H  CD6   C   CR6   0   0.447  -3.1621   0.8695   0.7015
 49H  CE1   C   CR16  0  -0.195   3.7144  -1.7260   0.9122
 49H  CE2   C   CR16  0  -0.198   1.9654  -1.0392   2.4264
 49H  CE3   C   CR6   0  -0.024   3.9929   2.8498   0.1754
 49H  CE4   C   CR16  0  -0.246   2.2347   3.3524   1.7027
 49H  CE5   C   CR16  0  -0.412  -4.9520   0.3304  -1.3845
 49H  CE6   C   CR16  0  -0.486  -4.5284   0.8929   0.9323
 49H  CZ1   C   CR6   0  -0.054   3.2117  -1.6027   2.1960
 49H  CZ2   C   CR16  0  -0.227   3.5775   3.4283   1.3648
 49H  CZ3   C   CR6   0   0.404  -5.4224   0.6254  -0.1099
 49H  CL1   CL  CL    0  -0.132   4.1525  -2.1662   3.5394
 49H  CL2   CL  CL    0  -0.135   5.6684   2.9288  -0.2702
 49H  CM1   C   CH3   0  -0.437  -7.6894   0.4490  -0.7846
 49H  CM2   C   CH3   0  -0.671  -1.3613   1.1459   3.8265
 49H  CM3   C   CH3   0  -0.681  -2.8998   2.9582   3.0002
 49H  C1    C   C     0   0.522  -0.4321  -3.8394  -3.5268
 49H  N1    N   NH1   0  -0.620  -1.2064  -4.7774  -2.9713
 49H  O1    O   O     0  -0.500  -0.1748  -3.8014  -4.7223
 49H  C2    C   CH2   0  -0.256  -1.5145  -4.9078  -1.5597
 49H  N2    N   NT    0  -0.471  -0.3186  -2.8300  -1.2537
 49H  C3    C   CH2   0  -0.350  -0.4710  -4.1764  -0.7464
 49H  N3    N   NR5   0  -0.580  -0.4998  -0.5363  -1.0469
 49H  O3    O   O2    0  -0.470  -6.7239   0.6794   0.2229
 49H  C4    C   CH2   0  -0.433   0.1622  -2.7745  -2.6154
 49H  C5    C   C     0   0.711  -0.9228  -1.7980  -0.6140
 49H  O5    O   O     0  -0.458  -1.7294  -1.9415   0.2825
 49H  C6    C   CR5   0   0.479  -1.2312   0.6276  -0.8401
 49H  O6    O   O2    0  -0.475  -2.2221   1.0708   1.6349
 49H  C7    C   CR15  0  -0.176   0.8089   1.3897  -1.2207
 49H  C8    C   CR15  0  -0.196   0.9220  -0.1774  -1.1237
 49H  C9    C   CH1   0  -0.003  -2.5620   1.4779   2.9629
 49H  HD1   H   HCR6  0   0.262   3.3388  -1.3728  -1.1588
 49H  HD2   H   HCR6  0   0.279   0.2470  -0.1492   1.5477
 49H  HD3   H   HCR6  0   0.270   3.4499   1.7697  -1.5939
 49H  HD4   H   HCR6  0   0.256   0.2844   2.6485   1.1467
 49H  HD5   H   HCR6  0   0.261  -3.2073   0.0922  -2.5929
 49H  HE1   H   HCR6  0   0.278   4.6847  -2.1703   0.7374
 49H  HE2   H   HCR6  0   0.274   1.5826  -0.9470   3.4338
 49H  HE4   H   HCR6  0   0.263   1.8954   3.7994   2.6280
 49H  HE5   H   HCR6  0   0.277  -5.6183   0.1214  -2.2089
 49H  HE6   H   HCR6  0   0.282  -4.9372   1.1112   1.9101
 49H  HZ2   H   HCR6  0   0.277   4.2839   3.9286   2.0131
 49H  HM11  H   HCH3  0   0.261  -8.6617   0.5682  -0.3133
 49H  HM12  H   HCH3  0   0.230  -7.6023   1.1678  -1.6032
 49H  HM13  H   HCH3  0   0.230  -7.6192  -0.5617  -1.1945
 49H  HM21  H   HCH3  0   0.244  -1.5589   1.4315   4.8593
 49H  HM22  H   HCH3  0   0.242  -1.1438   0.0773   3.8096
 49H  HM23  H   HCH3  0   0.225  -0.4723   1.6863   3.4943
 49H  HM31  H   HCH3  0   0.243  -3.7442   3.2089   2.3573
 49H  HM32  H   HCH3  0   0.240  -3.1609   3.2522   4.0168
 49H  HM33  H   HCH3  0   0.231  -2.0430   3.5562   2.6845
 49H  H21   H   HCH2  0   0.248  -2.5094  -4.5103  -1.3432
 49H  H22   H   HCH2  0   0.264  -1.5167  -5.9661  -1.2991
 49H  H31   H   HCH2  0   0.283  -0.7505  -4.1568   0.3030
 49H  H32   H   HCH2  0   0.271   0.4941  -4.6848  -0.8242
 49H  H41   H   HCH2  0   0.287   1.2514  -2.8820  -2.6595
 49H  H42   H   HCH2  0   0.302  -0.0896  -1.8163  -3.0675
 49H  H7    H   HCR5  0   0.285   1.0317   1.6771  -2.2533
 49H  H8    H   HCR5  0   0.285   1.3808  -0.5454  -2.0413
 49H  H9    H   HCH1  0   0.235  -3.4152   0.8904   3.3190
 49H  HN1   H   HNH1  0   0.405  -1.6196  -5.4485  -3.6025

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 49H  N    C6    double    1.268  0.020  1.268
 49H  N    C7    single    1.448  0.020  1.448
 49H  CG1  CD1   aromatic  1.388  0.020  1.388
 49H  CG1  CD2   aromatic  1.392  0.020  1.392
 49H  CG1  C8    single    1.503  0.020  1.503
 49H  CG2  CD3   aromatic  1.391  0.020  1.391
 49H  CG2  CD4   aromatic  1.389  0.020  1.389
 49H  CG2  C7    single    1.506  0.020  1.506
 49H  CG3  CD5   aromatic  1.380  0.020  1.380
 49H  CG3  CD6   aromatic  1.403  0.020  1.403
 49H  CG3  C6    single    1.473  0.020  1.473
 49H  CD1  CE1   aromatic  1.387  0.020  1.387
 49H  CD2  CE2   aromatic  1.385  0.020  1.385
 49H  CD3  CE3   aromatic  1.384  0.020  1.384
 49H  CD4  CE4   aromatic  1.388  0.020  1.388
 49H  CD5  CE5   aromatic  1.391  0.020  1.391
 49H  CD6  CE6   aromatic  1.386  0.020  1.386
 49H  CD6  O6    single    1.340  0.020  1.340
 49H  CE1  CZ1   aromatic  1.384  0.020  1.384
 49H  CE2  CZ1   aromatic  1.387  0.020  1.387
 49H  CE3  CZ2   aromatic  1.386  0.020  1.386
 49H  CE4  CZ2   aromatic  1.387  0.020  1.387
 49H  CE5  CZ3   aromatic  1.390  0.020  1.390
 49H  CE6  CZ3   aromatic  1.399  0.020  1.399
 49H  CZ3  O3    single    1.344  0.020  1.344
 49H  CM1  O3    single    1.414  0.020  1.414
 49H  CM2  C9    single    1.516  0.020  1.516
 49H  CM3  C9    single    1.519  0.020  1.519
 49H  C1   N1    single    1.337  0.020  1.337
 49H  C1   O1    double    1.223  0.020  1.223
 49H  C1   C4    single    1.522  0.020  1.522
 49H  N1   C2    single    1.451  0.020  1.451
 49H  C2   C3    single    1.512  0.020  1.512
 49H  N2   C3    single    1.447  0.020  1.447
 49H  N2   C4    single    1.445  0.020  1.445
 49H  N2   C5    single    1.356  0.020  1.356
 49H  N3   C5    single    1.399  0.020  1.399
 49H  N3   C6    single    1.390  0.020  1.390
 49H  N3   C8    single    1.468  0.020  1.468
 49H  C5   O5    double    1.214  0.020  1.214
 49H  O6   C9    single    1.430  0.020  1.430
 49H  C7   C8    single    1.574  0.020  1.574
 49H  CE3  CL2   single    1.736  0.020  1.736
 49H  CZ1  CL1   single    1.734  0.020  1.734
 49H  CD1  HD1   single    0.930  0.020  1.080
 49H  CD2  HD2   single    0.930  0.020  1.080
 49H  CD3  HD3   single    0.930  0.020  1.080
 49H  CD4  HD4   single    0.930  0.020  1.080
 49H  CD5  HD5   single    0.930  0.020  1.080
 49H  CE1  HE1   single    0.930  0.020  1.080
 49H  CE2  HE2   single    0.930  0.020  1.080
 49H  CE4  HE4   single    0.930  0.020  1.080
 49H  CE5  HE5   single    0.930  0.020  1.080
 49H  CE6  HE6   single    0.930  0.020  1.080
 49H  CZ2  HZ2   single    0.930  0.020  1.080
 49H  CM1  HM11  single    0.970  0.020  1.090
 49H  CM1  HM12  single    0.970  0.020  1.090
 49H  CM1  HM13  single    0.970  0.020  1.090
 49H  CM2  HM21  single    0.970  0.020  1.090
 49H  CM2  HM22  single    0.970  0.020  1.090
 49H  CM2  HM23  single    0.970  0.020  1.090
 49H  CM3  HM31  single    0.970  0.020  1.090
 49H  CM3  HM32  single    0.970  0.020  1.090
 49H  CM3  HM33  single    0.970  0.020  1.090
 49H  N1   HN1   single    0.860  0.020  1.020
 49H  C2   H21   single    0.970  0.020  1.090
 49H  C2   H22   single    0.970  0.020  1.090
 49H  C3   H31   single    0.970  0.020  1.090
 49H  C3   H32   single    0.970  0.020  1.090
 49H  C4   H41   single    0.970  0.020  1.090
 49H  C4   H42   single    0.970  0.020  1.090
 49H  C7   H7    single    0.970  0.020  1.090
 49H  C8   H8    single    0.970  0.020  1.090
 49H  C9   H9    single    0.970  0.020  1.090

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 49H  C7    N    C6    108.82  3.000
 49H  C8    CG1  CD2   121.47  3.000
 49H  C8    CG1  CD1   119.66  3.000
 49H  CD2   CG1  CD1   118.84  3.000
 49H  C7    CG2  CD4   121.54  3.000
 49H  C7    CG2  CD3   119.04  3.000
 49H  CD4   CG2  CD3   119.40  3.000
 49H  C6    CG3  CD6   119.32  3.000
 49H  C6    CG3  CD5   121.21  3.000
 49H  CD6   CG3  CD5   119.46  3.000
 49H  HD1   CD1  CE1   118.96  3.000
 49H  HD1   CD1  CG1   119.82  3.000
 49H  CE1   CD1  CG1   121.21  3.000
 49H  HD2   CD2  CE2   118.40  3.000
 49H  HD2   CD2  CG1   120.85  3.000
 49H  CE2   CD2  CG1   120.75  3.000
 49H  HD3   CD3  CE3   120.14  3.000
 49H  HD3   CD3  CG2   120.22  3.000
 49H  CE3   CD3  CG2   119.63  3.000
 49H  HD4   CD4  CE4   120.21  3.000
 49H  HD4   CD4  CG2   119.54  3.000
 49H  CE4   CD4  CG2   120.25  3.000
 49H  HD5   CD5  CE5   118.86  3.000
 49H  HD5   CD5  CG3   119.44  3.000
 49H  CE5   CD5  CG3   121.69  3.000
 49H  O6    CD6  CE6   124.96  3.000
 49H  O6    CD6  CG3   115.45  3.000
 49H  CE6   CD6  CG3   119.57  3.000
 49H  HE1   CE1  CZ1   120.82  3.000
 49H  HE1   CE1  CD1   120.34  3.000
 49H  CZ1   CE1  CD1   118.84  3.000
 49H  HE2   CE2  CZ1   120.49  3.000
 49H  HE2   CE2  CD2   120.26  3.000
 49H  CZ1   CE2  CD2   119.26  3.000
 49H  CL2   CE3  CZ2   119.38  3.000
 49H  CL2   CE3  CD3   119.10  3.000
 49H  CZ2   CE3  CD3   121.52  3.000
 49H  HE4   CE4  CZ2   119.29  3.000
 49H  HE4   CE4  CD4   119.96  3.000
 49H  CZ2   CE4  CD4   120.75  3.000
 49H  HE5   CE5  CZ3   122.13  3.000
 49H  HE5   CE5  CD5   119.26  3.000
 49H  CZ3   CE5  CD5   118.60  3.000
 49H  HE6   CE6  CZ3   118.06  3.000
 49H  HE6   CE6  CD6   121.76  3.000
 49H  CZ3   CE6  CD6   120.18  3.000
 49H  CL1   CZ1  CE2   119.40  3.000
 49H  CL1   CZ1  CE1   119.50  3.000
 49H  CE2   CZ1  CE1   121.10  3.000
 49H  HZ2   CZ2  CE4   120.79  3.000
 49H  HZ2   CZ2  CE3   120.77  3.000
 49H  CE4   CZ2  CE3   118.44  3.000
 49H  O3    CZ3  CE6   115.25  3.000
 49H  O3    CZ3  CE5   124.27  3.000
 49H  CE6   CZ3  CE5   120.49  3.000
 49H  HM13  CM1  HM12  108.80  3.000
 49H  HM13  CM1  HM11  108.75  3.000
 49H  HM12  CM1  HM11  108.90  3.000
 49H  HM13  CM1  O3    111.97  3.000
 49H  HM12  CM1  O3    111.84  3.000
 49H  HM11  CM1  O3    106.49  3.000
 49H  HM23  CM2  HM22  108.53  3.000
 49H  HM23  CM2  HM21  107.83  3.000
 49H  HM22  CM2  HM21  107.92  3.000
 49H  HM23  CM2  C9    111.29  3.000
 49H  HM22  CM2  C9    111.34  3.000
 49H  HM21  CM2  C9    109.81  3.000
 49H  HM33  CM3  HM32  108.06  3.000
 49H  HM33  CM3  HM31  108.15  3.000
 49H  HM32  CM3  HM31  107.60  3.000
 49H  HM33  CM3  C9    110.62  3.000
 49H  HM32  CM3  C9    109.82  3.000
 49H  HM31  CM3  C9    112.44  3.000
 49H  C4    C1   O1    118.76  3.000
 49H  C4    C1   N1    117.90  3.000
 49H  O1    C1   N1    123.34  3.000
 49H  HN1   N1   C2    117.49  3.000
 49H  HN1   N1   C1    116.33  3.000
 49H  C2    N1   C1    126.18  3.000
 49H  H22   C2   H21   107.69  3.000
 49H  H22   C2   C3    110.04  3.000
 49H  H21   C2   C3    110.23  3.000
 49H  H22   C2   N1    108.68  3.000
 49H  H21   C2   N1    110.69  3.000
 49H  C3    C2   N1    109.47  3.000
 49H  C5    N2   C4    124.29  3.000
 49H  C5    N2   C3    119.72  3.000
 49H  C4    N2   C3    113.65  3.000
 49H  H32   C3   H31   107.71  3.000
 49H  H32   C3   N2    108.35  3.000
 49H  H31   C3   N2    110.43  3.000
 49H  H32   C3   C2    110.24  3.000
 49H  H31   C3   C2    110.54  3.000
 49H  N2    C3   C2    109.53  3.000
 49H  C8    N3   C6    108.21  3.000
 49H  C8    N3   C5    121.96  3.000
 49H  C6    N3   C5    123.36  3.000
 49H  CM1   O3   CZ3   118.55  3.000
 49H  H42   C4   H41   107.43  3.000
 49H  H42   C4   N2    110.37  3.000
 49H  H41   C4   N2    111.41  3.000
 49H  H42   C4   C1    106.07  3.000
 49H  H41   C4   C1    107.18  3.000
 49H  N2    C4   C1    114.04  3.000
 49H  O5    C5   N3    122.39  3.000
 49H  O5    C5   N2    123.65  3.000
 49H  N3    C5   N2    113.92  3.000
 49H  N3    C6   CG3   121.55  3.000
 49H  N3    C6   N     115.43  3.000
 49H  CG3   C6   N     122.94  3.000
 49H  C9    O6   CD6   121.53  3.000
 49H  H7    C7   C8    107.75  3.000
 49H  H7    C7   CG2   107.93  3.000
 49H  C8    C7   CG2   114.12  3.000
 49H  H7    C7   N     108.41  3.000
 49H  C8    C7   N     106.02  3.000
 49H  CG2   C7   N     112.40  3.000
 49H  H8    C8   C7    108.33  3.000
 49H  H8    C8   N3    111.66  3.000
 49H  C7    C8   N3    100.19  3.000
 49H  H8    C8   CG1   108.79  3.000
 49H  C7    C8   CG1   115.62  3.000
 49H  N3    C8   CG1   112.05  3.000
 49H  H9    C9   O6    109.53  3.000
 49H  H9    C9   CM3   109.97  3.000
 49H  O6    C9   CM3   110.68  3.000
 49H  H9    C9   CM2   108.32  3.000
 49H  O6    C9   CM2   106.17  3.000
 49H  CM3   C9   CM2   112.07  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 49H  CONST_01  CZ1   CE1  CD1  CG1     0.00   0.0  0
 49H  CONST_02  CZ1   CE2  CD2  CG1     0.00   0.0  0
 49H  CONST_03  CZ2   CE3  CD3  CG2     0.00   0.0  0
 49H  CONST_04  CZ2   CE4  CD4  CG2     0.00   0.0  0
 49H  CONST_05  CZ3   CE5  CD5  CG3     0.00   0.0  0
 49H  CONST_06  CZ3   CE6  CD6  CG3     0.00   0.0  0
 49H  CONST_07  CE2   CD2  CG1  CD1     0.00   0.0  0
 49H  CONST_08  CE2   CZ1  CE1  CD1     0.00   0.0  0
 49H  CONST_09  CE1   CD1  CG1  CD2     0.00   0.0  0
 49H  CONST_10  CE1   CZ1  CE2  CD2     0.00   0.0  0
 49H  CONST_11  CE4   CD4  CG2  CD3     0.00   0.0  0
 49H  CONST_12  CE4   CZ2  CE3  CD3     0.00   0.0  0
 49H  CONST_13  CE3   CD3  CG2  CD4     0.00   0.0  0
 49H  CONST_14  CE3   CZ2  CE4  CD4     0.00   0.0  0
 49H  CONST_15  CE6   CD6  CG3  CD5     0.00   0.0  0
 49H  CONST_16  CE6   CZ3  CE5  CD5     0.00   0.0  0
 49H  CONST_17  CE5   CD5  CG3  CD6     0.00   0.0  0
 49H  CONST_18  CE5   CZ3  CE6  CD6     0.00   0.0  0
 49H  CONST_19  C8    CG1  CD1  CE1   180.00   0.0  0
 49H  CONST_20  C8    CG1  CD2  CE2   180.00   0.0  0
 49H  CONST_21  C7    CG2  CD3  CE3   180.00   0.0  0
 49H  CONST_22  C7    CG2  CD4  CE4   180.00   0.0  0
 49H  CONST_23  C6    CG3  CD5  CE5   180.00   0.0  0
 49H  CONST_24  C6    CG3  CD6  CE6   180.00   0.0  0
 49H  CONST_25  C8    N3   C6   N       0.00   0.0  0
 49H  CONST_26  C7    N    C6   CG3   180.00   0.0  0
 49H  CONST_27  C8    N3   C6   CG3   180.00   0.0  0
 49H  CONST_28  C4    C1   N1   C2      0.00   0.0  0
 49H  CONST_29  C7    N    C6   N3      0.00   0.0  0
 49H  CONST_30  CL2   CE3  CD3  CG2   180.00   0.0  0
 49H  CONST_31  CL1   CZ1  CE1  CD1   180.00   0.0  0
 49H  CONST_32  CL1   CZ1  CE2  CD2   180.00   0.0  0
 49H  CONST_33  O6    CD6  CG3  CD5   180.00   0.0  0
 49H  CONST_34  O3    CZ3  CE5  CD5   180.00   0.0  0
 49H  CONST_35  O3    CZ3  CE6  CD6   180.00   0.0  0
 49H  CONST_36  CL2   CE3  CZ2  CE4   180.00   0.0  0
 49H  CONST_37  O6    CD6  CE6  CZ3   180.00   0.0  0
 49H  CONST_38  O6    CD6  CG3  C6      0.00   0.0  0
 49H  CONST_41  C2    N1   C1   O1    180.00   0.0  0
 49H  CONST_44  N3    C5   N2   C3    180.00   0.0  0
 49H  CONST_46  HE1   CE1  CD1  CG1   180.00   0.0  0
 49H  CONST_47  HE2   CE2  CD2  CG1   180.00   0.0  0
 49H  CONST_48  HE4   CE4  CD4  CG2   180.00   0.0  0
 49H  CONST_49  HE5   CE5  CD5  CG3   180.00   0.0  0
 49H  CONST_50  HE6   CE6  CD6  CG3   180.00   0.0  0
 49H  CONST_51  HD2   CD2  CG1  CD1   180.00   0.0  0
 49H  CONST_52  HD1   CD1  CG1  CD2   180.00   0.0  0
 49H  CONST_53  HD4   CD4  CG2  CD3   180.00   0.0  0
 49H  CONST_54  HZ2   CZ2  CE3  CD3   180.00   0.0  0
 49H  CONST_55  HD3   CD3  CG2  CD4   180.00   0.0  0
 49H  CONST_56  HD5   CD5  CG3  CD6   180.00   0.0  0
 49H  CONST_57  HN1   N1   C1   C4    180.00   0.0  0
 49H  CONST_58  O5    C5   N2   C3      0.00   0.0  0
 49H  Var_01    CD5   CG3  C6   N     103.03  30.0  2
 49H  Var_02    C3    C2   N1   C1    -20.58  30.0  1
 49H  Var_03    C3    N2   C4   C1     39.50  30.0  1
 49H  Var_04    N2    C4   C1   N1     -6.63  30.0  1
 49H  Var_05    N2    C3   C2   N1     51.04  30.0  1
 49H  Var_06    C4    N2   C3   C2    -62.94  30.0  1
 49H  Var_07    CM2   C9   O6   CD6   161.00  30.0  3
 49H  Var_08    HM11  CM1  O3   CZ3  -178.34  30.0  3
 49H  Var_09    HM31  CM3  C9   CM2   178.27  30.0  3
 49H  Var_10    HM21  CM2  C9   CM3    59.20  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 49H  chir_01  C7  N   CG2  C8   negativ
 49H  chir_02  C8  N3  C7   CG1  negativ

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 49H  plan-1  CG1  0.020
 49H  plan-1  CD1  0.020
 49H  plan-1  CD2  0.020
 49H  plan-1  CE1  0.020
 49H  plan-1  CE2  0.020
 49H  plan-1  CZ1  0.020
 49H  plan-1  CL1  0.020
 49H  plan-1  C8   0.020
 49H  plan-1  HD1  0.020
 49H  plan-1  HD2  0.020
 49H  plan-1  HE1  0.020
 49H  plan-1  HE2  0.020
 49H  plan-2  CG2  0.020
 49H  plan-2  CD3  0.020
 49H  plan-2  CD4  0.020
 49H  plan-2  CE3  0.020
 49H  plan-2  CE4  0.020
 49H  plan-2  CZ2  0.020
 49H  plan-2  CL2  0.020
 49H  plan-2  C7   0.020
 49H  plan-2  HD3  0.020
 49H  plan-2  HD4  0.020
 49H  plan-2  HE4  0.020
 49H  plan-2  HZ2  0.020
 49H  plan-3  CG3  0.020
 49H  plan-3  CD5  0.020
 49H  plan-3  CD6  0.020
 49H  plan-3  CE5  0.020
 49H  plan-3  CE6  0.020
 49H  plan-3  CZ3  0.020
 49H  plan-3  O3   0.020
 49H  plan-3  C6   0.020
 49H  plan-3  O6   0.020
 49H  plan-3  HD5  0.020
 49H  plan-3  HE5  0.020
 49H  plan-3  HE6  0.020
 49H  plan-4  N    0.020
 49H  plan-4  CG3  0.020
 49H  plan-4  N2   0.020
 49H  plan-4  C3   0.020
 49H  plan-4  N3   0.020
 49H  plan-4  C4   0.020
 49H  plan-4  C5   0.020
 49H  plan-4  O5   0.020
 49H  plan-4  C6   0.020
 49H  plan-4  C7   0.020
 49H  plan-4  C8   0.020
 49H  plan-5  C1   0.020
 49H  plan-5  N1   0.020
 49H  plan-5  O1   0.020
 49H  plan-5  C2   0.020
 49H  plan-5  C4   0.020
 49H  plan-5  HN1  0.020

